HMDB0067906 RDKit 3D TG(i-22:0/18:0/i-16:0) 179178 0 0 0 0 0 0 0 0999 V2000 -4.6212 1.3367 -6.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8717 2.4871 -5.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0004 2.4381 -4.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2578 3.5682 -3.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3953 3.5376 -1.8971 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6280 4.7205 -1.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6645 4.8974 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0774 3.7696 0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1859 4.2793 2.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6890 3.5360 3.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1365 2.2098 3.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5801 2.1099 4.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5845 1.9758 3.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9200 0.7092 2.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9891 -0.2623 2.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1790 -0.9844 3.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2044 -2.0104 2.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9458 -3.1337 1.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1901 -3.2512 1.8002 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1681 -4.1569 1.3436 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7412 -5.3168 0.7444 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4446 -5.2839 -0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8892 -4.0382 -1.2530 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8160 -3.7189 -2.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3651 -4.6180 -3.3835 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2389 -2.4011 -3.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5774 -1.8213 -4.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1122 -1.5391 -4.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2310 -2.6945 -3.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2459 -2.3356 -3.7948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5859 -1.3828 -2.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0780 -1.2179 -2.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6662 -0.6540 -3.9278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2251 0.7564 -4.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8742 1.1972 -5.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5251 2.6391 -5.8736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0160 3.5824 -4.8385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6433 5.0076 -5.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2069 5.9029 -4.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8569 7.3579 -4.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4677 8.2153 -3.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0692 7.8374 -1.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5971 7.9223 -1.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2709 7.5173 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9576 8.4035 0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6285 6.0702 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1350 -6.5438 1.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5397 -6.6052 2.7578 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8849 -7.5891 3.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9974 -8.2499 2.8938 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2016 -7.8460 4.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1004 -8.3728 5.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0805 -7.5493 6.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 -6.3874 6.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9418 -5.2536 6.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5324 -4.4327 5.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8145 -3.7685 5.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 -2.9242 4.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4379 -3.6832 3.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8137 -2.7655 2.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0415 -1.9526 2.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3040 -2.7223 2.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4303 -1.7010 2.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7640 -2.3638 2.8883 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1254 -0.8332 3.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4085 0.9381 -5.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9354 0.4735 -6.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0429 1.6421 -7.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3180 3.4582 -5.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7955 2.4263 -5.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5871 1.4679 -3.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0975 2.4384 -3.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6451 4.5496 -3.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1919 3.4704 -3.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4645 3.6008 -1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9209 2.6126 -1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5667 4.6984 -1.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0473 5.6428 -1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1188 5.8303 0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6948 5.0496 0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6329 2.8378 0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0196 3.6028 0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2225 4.7306 2.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5783 5.2773 2.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7636 4.2030 4.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5329 3.4530 3.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5164 1.9537 4.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7806 1.4766 3.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7079 1.2953 5.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8641 3.0439 4.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6003 2.3904 3.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4107 2.7203 2.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7375 0.8483 1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5823 0.1523 3.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3003 0.1894 1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5343 -1.0531 1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7789 -0.3990 3.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0110 -1.6203 3.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6571 -2.4082 3.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5068 -1.5476 1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8290 -5.2283 0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3695 -5.3937 -0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0147 -6.1018 -1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0835 -1.6687 -2.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3523 -2.4342 -3.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7438 -2.4157 -5.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0820 -0.8426 -4.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9270 -0.7494 -3.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7999 -1.0955 -5.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 -3.1152 -2.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2970 -3.4852 -4.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8648 -3.2311 -3.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4509 -1.7884 -4.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2508 -1.7376 -1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0498 -0.3970 -2.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3313 -0.4955 -1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5397 -2.2010 -2.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7803 -0.6573 -3.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3773 -1.2668 -4.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1366 0.8555 -4.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6629 1.3926 -3.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4839 0.5639 -6.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9661 1.1190 -5.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4615 2.7610 -6.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0692 2.8503 -6.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1407 3.5390 -4.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6721 3.3547 -3.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5633 5.0914 -5.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0867 5.2546 -6.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3144 5.7882 -4.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7684 5.5916 -3.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7746 7.5220 -4.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3183 7.7109 -5.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1338 9.2891 -3.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5652 8.1900 -3.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5767 8.5512 -1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4690 6.8219 -1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9767 7.2864 -2.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 8.9923 -1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1669 7.6107 -0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0355 9.4555 0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9881 8.0323 1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3575 8.5051 1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7598 5.5856 0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4986 5.9330 0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8243 5.5824 -0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0397 -6.4675 1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4262 -7.4728 0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9750 -8.7139 4.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7637 -7.0694 5.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7929 -9.3799 5.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5708 -8.6899 6.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8105 -8.2434 6.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6544 -7.2464 5.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9094 -5.9824 7.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5192 -6.8143 7.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7969 -4.4890 7.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0170 -5.3955 6.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2630 -3.5973 5.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6020 -4.9739 4.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7524 -3.0831 6.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6148 -4.5021 5.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2254 -2.4188 4.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5205 -2.1076 4.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1754 -4.4864 3.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -4.1524 2.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9480 -2.1277 1.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9967 -3.4295 1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9458 -1.2220 3.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1897 -1.3582 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2704 -3.3270 3.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5905 -3.3249 1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 -1.0251 1.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8614 -3.2532 2.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9361 -2.7267 3.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5933 -1.6742 2.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5223 0.0338 3.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5706 -1.4627 4.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0967 -0.4789 4.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 44 46 1 0 21 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 63 65 1 0 1 66 1 0 1 67 1 0 1 68 1 0 2 69 1 0 2 70 1 0 3 71 1 0 3 72 1 0 4 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 6 77 1 0 6 78 1 0 7 79 1 0 7 80 1 0 8 81 1 0 8 82 1 0 9 83 1 0 9 84 1 0 10 85 1 0 10 86 1 0 11 87 1 0 11 88 1 0 12 89 1 0 12 90 1 0 13 91 1 0 13 92 1 0 14 93 1 0 14 94 1 0 15 95 1 0 15 96 1 0 16 97 1 0 16 98 1 0 17 99 1 0 17100 1 0 21101 1 6 22102 1 0 22103 1 0 26104 1 0 26105 1 0 27106 1 0 27107 1 0 28108 1 0 28109 1 0 29110 1 0 29111 1 0 30112 1 0 30113 1 0 31114 1 0 31115 1 0 32116 1 0 32117 1 0 33118 1 0 33119 1 0 34120 1 0 34121 1 0 35122 1 0 35123 1 0 36124 1 0 36125 1 0 37126 1 0 37127 1 0 38128 1 0 38129 1 0 39130 1 0 39131 1 0 40132 1 0 40133 1 0 41134 1 0 41135 1 0 42136 1 0 42137 1 0 43138 1 0 43139 1 0 44140 1 0 45141 1 0 45142 1 0 45143 1 0 46144 1 0 46145 1 0 46146 1 0 47147 1 0 47148 1 0 51149 1 0 51150 1 0 52151 1 0 52152 1 0 53153 1 0 53154 1 0 54155 1 0 54156 1 0 55157 1 0 55158 1 0 56159 1 0 56160 1 0 57161 1 0 57162 1 0 58163 1 0 58164 1 0 59165 1 0 59166 1 0 60167 1 0 60168 1 0 61169 1 0 61170 1 0 62171 1 0 62172 1 0 63173 1 0 64174 1 0 64175 1 0 64176 1 0 65177 1 0 65178 1 0 65179 1 0 M END